MMsINC Database Search


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MMsINC code: MMs01748963

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C1N(CC)C(=O)N(c2nc3n(c12)CCCN3c1ccc(cc1)C)C

InChI:

InChI=1/C18H21N5O2/c1-4-21-16(24)14-15(20(3)18(21)25)19-17-22(10-5-11-23(14)17)13-8-6-12(2)7-9-13/h6-9H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9623 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -4.19308	SlogP: 3.03162	Reactive groups: 0

Topological Properties
Globularity: 0.0267331	Sterimol/B1: 2.1555	Sterimol/B2: 3.82486	Sterimol/B3: 5.16081
Sterimol/B4: 6.07663	Sterimol/L: 17.327

Surface and Volume Properties
Accessible surface: 573.207	Positive charged surface: 410.304	Negative charged surface: 162.904	Volume: 321.375
Hydrophobic surface: 463.265	Hydrophilic surface: 109.942

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.